(6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C22H37N3O2 — CID 87725902

IUPAC(6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(NCCCN)CC1/C(=N\O)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H37N3O2/c1-21-8-6-14(24-11-3-10-23)12-18(21)19(25-27)13-15-16-4-5-20(26)22(16,2)9-7-17(15)21/h14-18,24,27H,3-13,23H2,1-2H3/b25-19-/t14?,15-,16-,17+,18?,21+,22-/m0/s1
InChIKeyWPIDSQWZXFSVBN-IVQAJLBFSA-N
MW375.56 g/mol
LogP3.35
Rot. Bonds4

About (6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 87725902) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is (6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID87725902
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name(6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(NCCCN)CC1/C(=N\O)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H37N3O2/c1-21-8-6-14(24-11-3-10-23)12-18(21)19(25-27)13-15-16-4-5-20(26)22(16,2)9-7-17(15)21/h14-18,24,27H,3-13,23H2,1-2H3/b25-19-/t14?,15-,16-,17+,18?,21+,22-/m0/s1
InChIKeyWPIDSQWZXFSVBN-IVQAJLBFSA-N
XLogP3.35
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87725963
(3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid
CID 87725564
[(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate
CID 172962005
3-amino-N-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide;hydrochloride
CID 69133982
(3E,5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride
CID 46906425
(E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 86635558
[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 69134082
(3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 141192405
(8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 69133987
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531

Frequently Asked Questions

What is the IUPAC name of (6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 87725902) is (6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC(NCCCN)CC1/C(=N\O)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is WPIDSQWZXFSVBN-IVQAJLBFSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-21-8-6-14(24-11-3-10-23)12-18(21)19(25-27)13-15-16-4-5-20(26)22(16,2)9-7-17(15)21/h14-18,24,27H,3-13,23H2,1-2H3/b25-19-/t14?,15-,16-,17+,18?,21+,22-/m0/s1.
What are the key properties of (6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 375.56 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 87725902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).